Re: [QE-users] Physical constants conversion inconsistency

Hello, I have the same concern but with time units when performing BOMD simulations with pw.x from QE6.4.1. I have noticed that the time unit is 4.84e-17 s (sharp) instead of 4.8378e-17 s as written in the online documentation. Note that this is only for pw.x, and the conversion factor is corre

Re: [QE-users] Disable final scf cycle in vc-relax

My guess is that the cutoff is too short. If the volume has changed a lot after the relaxation, the initial number of planewaves no more fits that volume. I think the final scf cycle is meant to assess this, in order to check if the cutoff (and the planewaves number related to this volume) if st

Re: [QE-users] Which pressure should I report on my work???

Hello, As said by Giuseppe, the pressure criteria could be tightened. However I also noticed that this difference between the last step of the vc-relax stage and the "verification" step where the basis set is recalculated happens when the energy cutoff is not large enough. For instance, for the

[QE-users] vc-relax with PBE0 and QE6.7

Hello, I would like to run a geometry optimization (vc-relax) using PBE0 and QE6.7. I got the following error message: Error in routine setup (1): forces for hybrid functionals + US/PAW not implemented I guess this means I have to rely on another software, don't I? Or is there a way to di

Re: [QE-users] vc-relax with PBE0 and QE6.7

and QE6.7 Dear Xavier Forces can be calculated in the case of PBE0 and other hybrid EXX functionals if you use norm-conserving (NC) pseudopotentials. No, there is no way to perform calculations without pseudopotentials in QE. HTH Giuseppe Quoting "Bidault, Xavier" : > Hello, > > I

Re: [QE-users] vc-relax with PBE0 and QE6.7

Local-density is linear in the number of k-points, but exact > exchange is quadratic, and it can get slow very quickly > > Lorenzo Paulatto - Paris > On Jan 21 2021, at 4:14 pm, Bidault, Xavier wrote: >> >> Thank you, Giuseppe. I tried with ONCV SG15 PP library and it went >&g

[QE-users] vc-relax with PBE0 not converging

Hello, I have a molecular crystal (1 unit cell = 56 atoms). I use SG15 ONCV 1.2 pseudopotential and Grimme D2 correction. Using vc-relax with PBE, the structure converges, no problem. But with PBE0, density and pressure oscillate without dampening (see figure below - Pressure remains negative, a

Re: [QE-users] vc-relax with PBE0 not converging

0%3D%7C2000&sdata=QCUVoTzncfJfau7FM88IUZSHHmCHJf9wUl50miJJ4W4%3D&reserved=0> Paolo On Mon, Jan 25, 2021 at 4:19 PM Bidault, Xavier mailto:xavb...@uic.edu>> wrote: Hello, I have a molecular crystal (1 unit cell = 56 atoms). I use SG15 ONCV 1.2 pseudopotential and Grimme D2 correction. Usin

[QE-users] Gau-PBE and DFT-D3

Hello, Gau-PBE hybrid functional works with Grimme D2 correction, but not with D3. I got the message: program stopped due to: functional name unknown must stop! Actually, it is a limitation of the dft-d3 program (path-to-qe/dft-d3/core.f90), in order to define rs6, s18 and rs18 parameters. Ma

Re: [QE-users] vc-relax with PBE0 not converging

ere is something wrong with vc-relax and hybrid xc functionals. [cid:61a1742b-37e7-41bb-81af-c20dd2d531a6] Best, Xavier ________ From: Bidault, Xavier Sent: Tuesday, January 26, 2021 9:50 AM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] vc-relax with PBE0 not c

Re: [QE-users] Trouble installing the QE 6.6 with libxc-4.2.3 / libxc-3.0.1

Hello, Actually, the message error is quite self-explanatory: This module file was not generated by any release of this compiler. If you compile QE with intel compiler, libxc needs to be too. New to libxc too, and I just got the same problem yesterday. However, I used the latest version of libxc

Re: [QE-users] vc-relax with PBE0 not converging

ook.com/?url=http%3A%2F%2Forcid.org%2F-0003-0476-2056&data=04%7C01%7Cxavbdlt%40uic.edu%7C709e6f580f424bb29eaa08d8c54d02ce%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637476282598619268%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=

Re: [QE-users] vc-relax with PBE0 not converging

ybrid functionals? Best, Xavier From: Bidault, Xavier Sent: Tuesday, February 2, 2021 2:05 PM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] vc-relax with PBE0 not converging Hello, @Giovani: I have tested SCAN-rvv10 with the PP provided in the lin

Re: [QE-users] scf of organic molecule does not converge

I would say that an energy cutoff of 25 Ry is way too small. I also work on organic molecules, and I use 90 Ry (and 900 Ry for ecutrho) with PSlib 1.0.0 US to get errors lower than 1 meV/atom. @Paolo: I wonder how relevant it is to use smearing in an organic compound (unless it has conducting o

Re: [QE-users] Stress in hybrid functional calculations

I've had the same issue a few months ago with QE6.7. I've had to switch to CP2K for this purpose, which is also open source. Note that it's build on a hybrid approach of Gaussian and plane waves basis sets. For the organic systems I simulated, 800+ Ry were required with PBE0, Coulomb truncation

Re: [QE-users] Symmetry dependent convergence

Hello Franklin, IMO, the cutoff of 41 Ry is too short for a proper and stable structure convergence. How does the stress tensor compare at the last step of vc-relax, and at the verification step (latest stress tensor written in the output file)? I'm more familiar with organic systems. But I thi

Re: [QE-users] Stress values from vc-relax and scf are different, but why?

Hi, Your Ecutwfc is too short, especially with HGH PP. VC-relax convergence against Ecutwfc needs to be checked. NC PseudoDojo PP would require smaller Ecutwfc than HGH though. They should worth the try. Best, Xavier From: users on behalf of 杨腾 Sent: Sunday,

Re: [QE-users] Electron Phonon Calculation: tolerance limit for P

Hello Ramesh, Norm-conserving (NC) pseudopotentials (PP) require higher energy cutoffs. You need NC PP for electron-phonon calculations. NC PP from PseudoDojo website are very good, at least for what I've tested on organic materials. Then you don't need ecutrho for NC PP, which are made to work